Application of DFT calculations in designing polymer-based drug delivery systems: An overview

OC Adekoya, GJ Adekoya, ER Sadiku, Y Hamam… - Pharmaceutics, 2022 - mdpi.com
Drug delivery systems transfer medications to target locations throughout the body. These
systems are often made up of biodegradable and bioabsorbable polymers acting as delivery …

[HTML][HTML] Simulation-based approaches for drug delivery systems: navigating advancements, opportunities, and challenges

I Salahshoori, M Golriz, MAL Nobre, S Mahdavi… - Journal of Molecular …, 2023 - Elsevier
Efficient drug delivery systems (DDSs) play a pivotal role in ensuring pharmaceuticals'
targeted and effective administration. However, the intricate interplay between drug …

Synthesis, characterization, vibrational analysis and computational studies of a new Schiff base from pentafluoro benzaldehyde and sulfanilamide

OAA Ali, N Elangovan, SF Mahmoud… - Journal of Molecular …, 2022 - Elsevier
This work presents the characterization of (E)-4-(((perfluorophenyl) methylene) amino)
benzenesulfonamide (PFNI) by spectral techniques and quantum chemical calculations. The …

Preparation of PAN/SiO2/CTAB electrospun nanofibrous membranes for highly efficient air filtration and sterilization

J Cui, M Wan, Z Wang, Y Zhao, L Sun - Separation and Purification …, 2023 - Elsevier
Air particulate pollution from increasing industrialization poses an enormous threat to public
health. It is therefore of particular importance to develop air filters with excellent filtration …

Spectroscopic, Computational (DFT), Quantum mechanical studies and protein-ligand interaction of Schiff base 6, 6-((1, 2-phenylenebis (azaneylylidene)) bis …

TS Ganesan, N Elangovan, V Vanmathi… - Journal of the Indian …, 2022 - Elsevier
Abstract Infrared, 1 HNMR, 13 CNMR, and VU-Visible spectroscopy have been used to
characterize the novel 6, 6-((1, 2-phenylenebis (azaneylylidene)) bis (methaneylylidene)) …

Synthesis, structural, computational, electronic spectra, wave function properties and molecular docking studies of (Z)-4-(((5-methylfuran-2-yl) methylene) amino)-N …

G Thilagavathi, A Kanagavalli, R Jayachitra… - Journal of the Indian …, 2022 - Elsevier
Abstract The (Z)-4-(((5-methylfuran-2-yl) methylene) amino)-N-(thiazol-2-yl) benzene
sulfonamide (5M2FTH) was synthesized and characterized by the Infrared, UV–Visible, and …

Synthesis, spectral, computational, wavefunction and molecular docking studies of 4-((thiophene-2-ylmethylene) amino) benzenesulfonamide from sulfanilamide and …

R Muthukumar, M Karnan, N Elangovan… - Journal of the Indian …, 2022 - Elsevier
Abstract The Schiff base 4-((thiophene-2-ylmethylene) amino) benzenesulfonamide (M3)
was synthesised by reacting thiophene-2-carbalaldehyde and sulfanilamide; the resulting …

Electrostatic interaction assisted Ca-decorated C20 fullerene loaded to anti-inflammatory drugs to manage cardiovascular disease risk in rheumatoid arthritis patients

Q Wang, P Zhang, MJ Ansari, MF Aldawsari… - Journal of Molecular …, 2022 - Elsevier
The adsorption process of sulfasalazine (SSZ), curcumin (CUR), and naproxen (NPX) on the
outer surfaces of pure and Ca-decorated C 20 fullerenes were evaluated in solvent (water) …

Comparative binding effects of celecoxib/poly (lactic-co-glycolic acid) microparticles with enhancing anti-inflammatory and anti-cancer activities: Density functional …

B Zhang, H Wang, E Tazikeh-Lemeski, M Javan… - Journal of Molecular …, 2023 - Elsevier
This study is to evaluate the enhancement of anti-inflammatory and anti-cancer activities of
celecoxib (CXB) in a dichloromethane (DCM) environment by poly (lactic-co-glycolic …

Improved antibacterial activity of sulfasalazine loaded fullerene derivative: computational and experimental studies

MJ Ansari, A Soltani, M Ramezanitaghartapeh… - Journal of Molecular …, 2022 - Elsevier
Recently, nanomaterials have found application in the biomedical field by providing new
and efficient techniques in imaging, drug delivery, diagnosis and many other areas. The …